Structure of PDB 4o5f Chain A Binding Site BS03

Receptor Information
>4o5f Chain A (length=258) Species: 271848 (Burkholderia thailandensis E264) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSGVCLLIDAGNSRIKWALADTGRHFVTSGAFEHADDTPDWSTLPAPRGA
WISNVAGDAAAARIDALIDAHWPALPRTVVRACAAQCGVTNGYAEPARLG
SDRWAGLIGAHAAFPGEHLLIATFGTATTLEALRADGRFTGGLIAPGWAL
MMRSLGMHTAQLPTVSIDAATSLLDELAANDAHAPFAIDTPHALSAGCLQ
AQAGLIERAWRDLEKAWKAPVRLVLSGGAADAIVRALTVPHTRHDTLVLT
GLALIAHS
Ligand information
Ligand IDPAU
InChIInChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
InChIKeyGHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(CO)C(C(=O)NCCC(=O)O)O
CACTVS 3.370CC(C)(CO)[CH](O)C(=O)NCCC(O)=O
CACTVS 3.370CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O
OpenEye OEToolkits 1.7.2CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
ACDLabs 12.01O=C(NCCC(=O)O)C(O)C(C)(C)CO
FormulaC9 H17 N O5
NamePANTOTHENOIC ACID;
N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE
ChEMBLCHEMBL1594
DrugBankDB01783
ZINCZINC000005356910
PDB chain4o5f Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4o5f Crystal structure of Type III pantothenate kinase from Burkholderia thailandensis in complex with pantothenate and phosphate
Resolution1.55 Å
Binding residue
(original residue number in PDB)		Q161 T190
Binding residue
(residue number reindexed from 1)		Q161 T190
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.33: pantothenate kinase.
Gene Ontology
Molecular Function
GO:0004594 pantothenate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4o5f, PDBe:4o5f, PDBj:4o5f
PDBsum4o5f
PubMed
UniProtQ2T1M2|COAX_BURTA Type III pantothenate kinase (Gene Name=coaX)

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